1-(2H-1,3-benzodioxol-5-ylmethyl)piperazine

• ChemBase ID: 31657
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c12c(OCO1)ccc(c2)CN1CCNCC1
• Canonical SMILES: N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H16N2O2/c1-2-11-12(16-9-15-11)7-10(1)8-14-5-3-13-4-6-14/h1-2,7,13H,3-6,8-9H2
• InChIKey: NBOOZXVYXHATOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)piperazine
• IUPAC Traditional name: 1-piperonylpiperazine
• Synonyms: 1-Benzo[1,3]dioxol-5-ylmethyl-piperazine; 1-(1,3-Benzodioxolan-5-ylmethyl)piperazine; 1-(3,4-Methylenedioxybenzyl)piperazine; 1-(3,4-Methylenedioxyphenylmethyl)piperazine; N-(3,4-Methylenedioxybenzyl)piperazine; N-Piperonylpiperazine; N-[(1,3-Benzodioxol-5-yl)methyl]piperazine; 1-Piperonylpiperazine; 1-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine; 1-Piperonylpiperazine; 1-(3,4-亚甲基二氧苄)哌啶; 1-胡椒基哌嗪

Database IDs

• CAS Number: 32231-06-4
• EC Number: 250-968-5
• MDL Number: MFCD00005834
• Beilstein Number: 885038
• PubChem SID: 160994964; 24853467
• PubChem CID: 94426

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.132358
• LogD (pH = 7.4): -0.81340414
• Log P: 1.0019476
• Molar Refractivity: 61.123 cm^3
• Polarizability: 24.317844 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-40 °C(lit.); 40-45°C
• Boiling Point: 147-149 °C/2 mmHg(lit.); 147-149°C/2mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT
• RTECS: TM1550000
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36/37/39-45; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C12H16N2O2

DETAILS

Sigma Aldrich - 224952

Packaging
25 g in glass bottle

REFERENCES

• Min, J. Z. et at., Biom. Chrom. 24, 1287 (2010)
• Mitrea, N. et al., Bioanalysis 2, 1211 (2010)